tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate

C20H25N5O4 — CID 175724776

IUPACtert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate
SMILESCC1CN2c3c(c(=O)[nH]c4ncccc34)N(C)C(=O)C2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25N5O4/c1-11-9-25-13(10-24(11)19(28)29-20(2,3)4)18(27)23(5)15-14(25)12-7-6-8-21-16(12)22-17(15)26/h6-8,11,13H,9-10H2,1-5H3,(H,21,22,26)
InChIKeyNYNLGUQYJWMYCK-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.71
Rot. Bonds

About tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate

tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate (PubChem CID 175724776) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate
PubChem CID175724776
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nametert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate
SMILESCC1CN2c3c(c(=O)[nH]c4ncccc34)N(C)C(=O)C2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25N5O4/c1-11-9-25-13(10-24(11)19(28)29-20(2,3)4)18(27)23(5)15-14(25)12-7-6-8-21-16(12)22-17(15)26/h6-8,11,13H,9-10H2,1-5H3,(H,21,22,26)
InChIKeyNYNLGUQYJWMYCK-UHFFFAOYSA-N
XLogP1.71
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate?
The IUPAC name of tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate (CID 175724776) is tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate is CC1CN2c3c(c(=O)[nH]c4ncccc34)N(C)C(=O)C2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate?
The InChIKey is NYNLGUQYJWMYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-11-9-25-13(10-24(11)19(28)29-20(2,3)4)18(27)23(5)15-14(25)12-7-6-8-21-16(12)22-17(15)26/h6-8,11,13H,9-10H2,1-5H3,(H,21,22,26).
What are the key properties of tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate?
tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,9-dimethyl-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-5-carboxylate is sourced from PubChem (CID 175724776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).